# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 22:24:26 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-phenylmethoxybenzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1ccccc1OCc2ccccc2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 TAH  TAH  "2-(benzyloxy)benzohydrazide"
  ligand  32  18  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TAH
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TAH  C10  C  CR16  0  -0.354  -0.5296   -5.8320  6.0635
 TAH  C13  C  CR16  0  -0.263   0.9825   -4.3257  4.2951
 TAH  C15  C  C     0   0.489   2.9379   -4.2704  5.8139
 TAH  C01  C  CR16  0  -0.264   0.1738  -10.7122  7.6148
 TAH  C02  C  CR16  0  -0.239  -0.7627  -10.0479  8.3953
 TAH  C03  C  CR16  0  -0.289  -0.6070   -8.6958  8.6683
 TAH  C04  C  CR6   0   0.028   0.4903   -7.9943  8.1778
 TAH  C05  C  CR16  0  -0.288   1.4297   -8.6675  7.4026
 TAH  C06  C  CR16  0  -0.239   1.2689  -10.0170  7.1190
 TAH  C07  C  CH2   0  -0.250   0.6604   -6.5400  8.5376
 TAH  C09  C  CR6   0   0.408   0.7776   -5.4839  6.3979
 TAH  C11  C  CR16  0  -0.242  -1.0622   -5.4332  4.8454
 TAH  C12  C  CR16  0  -0.271  -0.3132   -4.6812  3.9537
 TAH  C14  C  CR6   0  -0.177   1.5462   -4.7363  5.4971
 TAH  N17  N  NH1   0  -0.503   3.8187   -5.2645  6.0237
 TAH  N18  N  NH2   0  -0.641   5.1347   -5.0017  6.3588
 TAH  O08  O  O2    0  -0.477   1.3699   -5.7931  7.5705
 TAH  O16  O  O     0  -0.460   3.2180   -3.0846  5.8128
 TAH  H1   H  HCR6  0   0.285  -1.1470   -6.4082  6.7383
 TAH  H2   H  HCR6  0   0.262   1.5745   -3.7316  3.6102
 TAH  H4   H  HCR6  0   0.255  -1.6214  -10.5792  8.7851
 TAH  H5   H  HCR6  0   0.254  -1.3493   -8.1797  9.2668
 TAH  H6   H  HCR6  0   0.265   2.2943   -8.1453  7.0127
 TAH  H7   H  HCR6  0   0.255   2.0038  -10.5269  6.5094
 TAH  H8   H  HCH2  0   0.279   1.2569   -6.4533  9.4476
 TAH  H9   H  HCH2  0   0.248  -0.3111   -6.0824  8.7533
 TAH  H10  H  HCR6  0   0.263  -2.0778   -5.7158  4.6005
 TAH  H11  H  HCR6  0   0.256  -0.7336   -4.3697  3.0072
 TAH  H12  H  HNH1  0   0.414   3.5019   -6.2226  5.9839
 TAH  H13  H  HNH2  0   0.370   5.3265   -5.3841  7.2763
 TAH  H14  H  HNH2  0   0.371   5.7424   -5.4689  5.6986
 TAH  H3   H  HCR6  0   0.255   0.0494  -11.7638  7.3913

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 TAH  C12  C13  aromatic  1.386  0.020  1.386
 TAH  C12  C11  aromatic  1.386  0.020  1.386
 TAH  C13  C14  aromatic  1.390  0.020  1.390
 TAH  C11  C10  aromatic  1.388  0.020  1.388
 TAH  C14  C15  single    1.501  0.020  1.501
 TAH  C14  C09  aromatic  1.400  0.020  1.400
 TAH  O16  C15  double    1.218  0.020  1.218
 TAH  C15  N17  single    1.345  0.020  1.345
 TAH  C10  C09  aromatic  1.393  0.020  1.393
 TAH  C09  O08  single    1.350  0.020  1.350
 TAH  N17  N18  single    1.383  0.020  1.383
 TAH  C06  C05  aromatic  1.388  0.020  1.388
 TAH  C06  C01  aromatic  1.389  0.020  1.389
 TAH  C05  C04  aromatic  1.392  0.020  1.392
 TAH  O08  C07  single    1.413  0.020  1.413
 TAH  C01  C02  aromatic  1.388  0.020  1.388
 TAH  C04  C07  single    1.508  0.020  1.508
 TAH  C04  C03  aromatic  1.392  0.020  1.392
 TAH  C02  C03  aromatic  1.388  0.020  1.388
 TAH  C10  H1   single    0.930  0.020  1.080
 TAH  C13  H2   single    0.930  0.020  1.080
 TAH  C01  H3   single    0.930  0.020  1.080
 TAH  C02  H4   single    0.930  0.020  1.080
 TAH  C03  H5   single    0.930  0.020  1.080
 TAH  C05  H6   single    0.930  0.020  1.080
 TAH  C06  H7   single    0.930  0.020  1.080
 TAH  C07  H8   single    0.970  0.020  1.090
 TAH  C07  H9   single    0.970  0.020  1.090
 TAH  C11  H10  single    0.930  0.020  1.080
 TAH  C12  H11  single    0.930  0.020  1.080
 TAH  N17  H12  single    0.860  0.020  1.020
 TAH  N18  H13  single    0.890  0.020  1.040
 TAH  N18  H14  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 TAH  H1   C10  C11  118.80  3.000
 TAH  H1   C10  C09  121.28  3.000
 TAH  C11  C10  C09  119.92  3.000
 TAH  H2   C13  C14  119.17  3.000
 TAH  H2   C13  C12  119.73  3.000
 TAH  C14  C13  C12  121.09  3.000
 TAH  O16  C15  N17  124.68  3.000
 TAH  N17  C15  C14  114.25  3.000
 TAH  O16  C15  C14  120.99  3.000
 TAH  H3   C01  C06  120.22  3.000
 TAH  H3   C01  C02  120.23  3.000
 TAH  C06  C01  C02  119.55  3.000
 TAH  H4   C02  C03  119.75  3.000
 TAH  H4   C02  C01  120.18  3.000
 TAH  C03  C02  C01  120.06  3.000
 TAH  H5   C03  C04  119.63  3.000
 TAH  H5   C03  C02  119.70  3.000
 TAH  C04  C03  C02  120.67  3.000
 TAH  C07  C04  C05  121.56  3.000
 TAH  C07  C04  C03  119.41  3.000
 TAH  C05  C04  C03  119.00  3.000
 TAH  H6   C05  C06  119.19  3.000
 TAH  H6   C05  C04  120.42  3.000
 TAH  C06  C05  C04  120.38  3.000
 TAH  H7   C06  C05  119.62  3.000
 TAH  H7   C06  C01  120.04  3.000
 TAH  C05  C06  C01  120.34  3.000
 TAH  H9   C07  H8   106.70  3.000
 TAH  H9   C07  O08  111.06  3.000
 TAH  H8   C07  O08  104.73  3.000
 TAH  H9   C07  C04  110.48  3.000
 TAH  H8   C07  C04  109.71  3.000
 TAH  O08  C07  C04  113.77  3.000
 TAH  O08  C09  C14  116.12  3.000
 TAH  O08  C09  C10  124.26  3.000
 TAH  C14  C09  C10  119.60  3.000
 TAH  H10  C11  C12  120.21  3.000
 TAH  H10  C11  C10  118.92  3.000
 TAH  C12  C11  C10  120.87  3.000
 TAH  H11  C12  C11  120.61  3.000
 TAH  H11  C12  C13  120.34  3.000
 TAH  C11  C12  C13  119.06  3.000
 TAH  C09  C14  C15  122.59  3.000
 TAH  C09  C14  C13  119.44  3.000
 TAH  C15  C14  C13  117.83  3.000
 TAH  H12  N17  N18  119.23  3.000
 TAH  H12  N17  C15  119.32  3.000
 TAH  N18  N17  C15  121.37  3.000
 TAH  H14  N18  H13  107.64  3.000
 TAH  H14  N18  N17  109.01  3.000
 TAH  H13  N18  N17  109.15  3.000
 TAH  C09  O08  C07  119.70  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 TAH  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 TAH  CONST_02  C13  C14  C09  C10     0.00   0.0  0
 TAH  CONST_03  C04  C05  C06  C01     0.00   0.0  0
 TAH  CONST_04  C04  C03  C02  C01     0.00   0.0  0
 TAH  CONST_05  C05  C06  C01  C02     0.00   0.0  0
 TAH  CONST_06  C05  C04  C03  C02     0.00   0.0  0
 TAH  CONST_07  C06  C05  C04  C03     0.00   0.0  0
 TAH  CONST_08  C06  C01  C02  C03     0.00   0.0  0
 TAH  CONST_09  C12  C13  C14  C09     0.00   0.0  0
 TAH  CONST_10  C12  C11  C10  C09     0.00   0.0  0
 TAH  CONST_11  C14  C13  C12  C11     0.00   0.0  0
 TAH  CONST_12  C14  C09  C10  C11     0.00   0.0  0
 TAH  CONST_13  C15  C14  C09  C10   180.00   0.0  0
 TAH  CONST_14  O08  C09  C14  C13   180.00   0.0  0
 TAH  CONST_15  C12  C13  C14  C15   180.00   0.0  0
 TAH  CONST_16  C07  C04  C03  C02   180.00   0.0  0
 TAH  CONST_17  C07  C04  C05  C06   180.00   0.0  0
 TAH  CONST_18  O08  C09  C10  C11   180.00   0.0  0
 TAH  CONST_19  H11  C12  C11  C10   180.00   0.0  0
 TAH  CONST_20  H10  C11  C12  C13   180.00   0.0  0
 TAH  CONST_21  H6   C05  C06  C01   180.00   0.0  0
 TAH  CONST_22  H5   C03  C02  C01   180.00   0.0  0
 TAH  CONST_23  H7   C06  C01  C02   180.00   0.0  0
 TAH  CONST_24  H6   C05  C04  C03   180.00   0.0  0
 TAH  CONST_25  H3   C01  C02  C03   180.00   0.0  0
 TAH  CONST_26  H7   C06  C05  C04   180.00   0.0  0
 TAH  CONST_27  H4   C02  C03  C04   180.00   0.0  0
 TAH  CONST_28  H3   C01  C06  C05   180.00   0.0  0
 TAH  CONST_29  H5   C03  C04  C05   180.00   0.0  0
 TAH  CONST_30  H4   C02  C01  C06   180.00   0.0  0
 TAH  CONST_31  H2   C13  C14  C09   180.00   0.0  0
 TAH  CONST_32  H10  C11  C10  C09   180.00   0.0  0
 TAH  CONST_33  H2   C13  C12  C11   180.00   0.0  0
 TAH  CONST_34  H1   C10  C11  C12   180.00   0.0  0
 TAH  CONST_35  H11  C12  C13  C14   180.00   0.0  0
 TAH  CONST_36  H1   C10  C09  C14   180.00   0.0  0
 TAH  CONST_37  N18  N17  C15  C14   180.00   0.0  0
 TAH  CONST_38  H12  N17  C15  C14     0.00   0.0  0
 TAH  CONST_39  O16  C15  N17  N18     0.00   0.0  0
 TAH  CONST_40  H12  N17  C15  O16   180.00   0.0  0
 TAH  Var_01    C07  O08  C09  C10     1.31  30.0  2
 TAH  Var_02    O16  C15  C14  C13    54.94  30.0  2
 TAH  Var_03    N17  C15  C14  C13  -122.01  30.0  2
 TAH  Var_04    O08  C07  C04  C03  -152.27  30.0  2
 TAH  Var_05    C09  O08  C07  C04    72.76  30.0  2
 TAH  Var_06    O08  C07  C04  C05    29.97  30.0  2
 TAH  Var_07    C14  C09  O08  C07   179.71  30.0  2
 TAH  Var_08    O16  C15  C14  C09  -120.72  30.0  2
 TAH  Var_09    N17  C15  C14  C09    62.33  30.0  2
 TAH  Var_10    H8   C07  C04  C03    90.80  30.0  2
 TAH  Var_11    H9   C07  C04  C03   -26.56  30.0  2
 TAH  Var_12    H8   C07  C04  C05   -86.96  30.0  2
 TAH  Var_13    H9   C07  C04  C05   155.68  30.0  2
 TAH  Var_14    H8   C07  O08  C09  -167.45  30.0  3
 TAH  Var_15    H9   C07  O08  C09   -52.64  30.0  3
 TAH  Var_16    H13  N18  N17  C15   117.63  30.0  2
 TAH  Var_17    H14  N18  N17  C15  -125.05  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TAH  plan-1  C01  0.020
 TAH  plan-1  C02  0.020
 TAH  plan-1  C03  0.020
 TAH  plan-1  C04  0.020
 TAH  plan-1  C05  0.020
 TAH  plan-1  C06  0.020
 TAH  plan-1  C07  0.020
 TAH  plan-1  H4   0.020
 TAH  plan-1  H5   0.020
 TAH  plan-1  H6   0.020
 TAH  plan-1  H7   0.020
 TAH  plan-1  H3   0.020
 TAH  plan-2  C10  0.020
 TAH  plan-2  C13  0.020
 TAH  plan-2  C15  0.020
 TAH  plan-2  C09  0.020
 TAH  plan-2  C11  0.020
 TAH  plan-2  C12  0.020
 TAH  plan-2  C14  0.020
 TAH  plan-2  O08  0.020
 TAH  plan-2  H1   0.020
 TAH  plan-2  H2   0.020
 TAH  plan-2  H10  0.020
 TAH  plan-2  H11  0.020
 TAH  plan-3  C15  0.020
 TAH  plan-3  C14  0.020
 TAH  plan-3  N17  0.020
 TAH  plan-3  N18  0.020
 TAH  plan-3  O16  0.020
 TAH  plan-3  H12  0.020

